[Wien] Radial wave function at Fermi level

[Peter Blaha]

> I have set the energy parameter in case.in1 to EF and rerun lapw1, lapw2
> for several calculations using different RMT parameters (other parameters
> are same).

Of course you cannot change RMT "in the middle of a calculation".
(You have to use either clminter or reinitialize with init_lapw).


> 
> The results are fine in some calculations.  But errors (no energy limits 
> found
> for... and so on) are shown in lapw1 in other calculations.  Then, I 
> have changed
> 'STOP' to 'CONT' in case.in1 and rerun lapw1, but gone wrong.

When you want to fix an energy parameter at a certain energy, you MUSTNOT "search",
i.e. the corresponding line must contain 0.000 for the search like:
0   .73062     0.000 CONT 1

> Do I have to run again SCF cycles with using reduced mixing factor and
> EF decided by first SCF cycles?

No, of course not. You are NOT interested in the new eigenvalues,.... only
in the radial wave function at EF.
You would just change in1, rerun (for one k-point only)  x lapw1 and x lapw2
and take radwf.
-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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